Theoretical study of optical and electronic properties of p-terphenyls containing cyano substituents as promising light-emitting materials

doi:10.1016/j.jlumin.2008.01.006

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Title:	Theoretical study of optical and electronic properties of p-terphenyls containing cyano substituents as promising light-emitting materials
Authors:	Liao, Hsien-ren;Chou, Yu-ma;Luo, Fen-tair;王伯昌;Wang, Bo-cheng
Contributors:	淡江大學化學學系
Keywords:	1, 4-Diphenylbenzene;p-Terphenyl;OLED;ZINDO
Date:	2008-08
Issue Date:	2010-08-09 15:50:42 (UTC+8)
Publisher:	Amsterdam: Elsevier BV * North-Holland
Abstract:	Recently, p-terphenyls containing alkoxylated backbones with or without CN groups on either the central phenyl ring or peripheral rings were synthesized and their photo-luminescent properties were studied. Herein, semi-empirical AM1 and density functional theory (DFT) B3LYP calculations with the 6-31G* basis set have been performed to optimize structure for the ground state and the semi-empirical ZINDO calculations have been used to determine the maximum absorption (λabsmax) and emission wavelengths (λemi) for 19 p-terphenyls. The steric effect is assigned to be responsible for the calculated λabsmax and λemi shifts and the CN group at the central phenyl with ortho-substitution and at peripheral phenyl rings with para-substitution can also significantly influence these spectra. According to experimental results, the p-terphenyls with CN groups may have a lower energy of LUMO, and thus, we investigated the influence of the substitution position and the number of CN groups on the p-terphenyl moiety. The calculated optical and electronic properties provide important information on the behavior of the corresponding Organic light-emitting diode device (OLED). The suggested theoretical calculation protocol can be employed to predict electro-luminescent characteristics of other materials, and further, to design novel materials for OLED.
Relation:	Journal of Luminescence 128(8), pp.1373-1378
DOI:	10.1016/j.jlumin.2008.01.006
Appears in Collections:	[Graduate Institute & Department of Chemistry] Journal Article

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